N5-tert-butyl-1-cyclohexyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 652433
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C26H35N3O4/c1-26(2,3)27-24(32)20-15-29(19-13-9-6-10-14-19)16-21(23(20)31)25(33)28(4)17-22(30)18-11-7-5-8-12-18/h5,7-8,11-12,15-16,19,22,30H,6,9-10,13-14,17H2,1-4H3,(H,27,32)
• InChIKey: NALJIWHQTCVWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-tert-butyl-1-cyclohexyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-tert-butyl-1-cyclohexyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-(tert-butyl)-1-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.052863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8357966
• LogD (pH = 7.4): 2.835797
• Log P: 2.835797
• 摩尔折射率: 128.7891 cm^3
• 极化性: 49.463974 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -6.62
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 7